Resonant soft X-ray scattering, stripe order, and the electron spectral function in cuprates
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phonons, thermal conductivity, energy storage (inc↗
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A Near-Threshold Shape Resonance in the Valence-Shell Photoabsorption of Linear Alkynes
The room-temperature photoabsorption spectra of a number of linear alkynes with internal triple bonds (e.g., 2-butyne, 2-pentyne, and 2- and 3-hexyne) show similar resonances just above the lowest ionization threshold of the neutral molecules. These features result in a substantial enhancement of the photoabsorption cross sections relative to the cross sections of alkynes with terminal triple bonds (e.g., propyne, 1-butyne, 1-pentyne,...). Based on earlier work on 2-butyne [Xu et al., J. Chem. Phys. 2012, 136, 154303], these features are assigned to excitation from the neutral highest occupied molecular orbital (HOMO) to a shape resonance with g (l = 4) character and approximate pi symmetry. This generic behavior results from the similarity of the HOMOs in all internal alkynes, as well as the similarity of the corresponding g pi virtual orbital in the continuum. Theoretical calculations of the absorption spectrum above the ionization threshold for the 2- and 3-alkynes show the presence of a shape resonance when the coupling between the two degenerate or nearly degenerate pi channels is included, with a dominant contribution from l = 4. These calculations thus confirm the qualitative arguments for the importance of the l = 4 continuum near threshold for internal alkynes, which should also apply to other linear internal alkynes and alkynyl radicals. The 1-alkynes do not have such high partial waves present in the shape resonance. The lower l partial waves in these systems are consistent with the broader features observed in the corresponding spectra.
photoabsorption↗
Does provable absence of barren plateaus imply classical simulability?
A large amount of effort has recently been put into understanding the barren plateau phenomenon. In this perspective article, we face the increasingly loud elephant in the room and ask a question that has been hinted at by many but not explicitly addressed: Can the structure that allows one to avoid barren plateaus also be leveraged to efficiently simulate the loss classically? We collect evidence-on a case-by-case basis-that many commonly used models whose loss landscapes avoid barren plateaus can also admit classical simulation, provided that one can collect some classical data from quantum devices during an initial data acquisition phase. This follows from the observation that barren plateaus result from a curse of dimensionality, and that current approaches for solving them end up encoding the problem into some small, classically simulable, subspaces. Thus, while stressing that quantum computers can be essential for collecting data, our analysis sheds doubt on the information processing capabilities of many parametrized quantum circuits with provably barren plateau-free landscapes. We end by discussing the (many) caveats in our arguments including the limitations of average case arguments, the role of smart initializations, models that fall outside our assumptions, the potential for provably superpolynomial advantages and the possibility that, once larger devices become available, parametrized quantum circuits could heuristically outperform our analytic expectations.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Modeling ocean, rail, and truck transportation flows to support policy analysis
Freight transportation represents about 9.5% of GDP in the U.S., it is responsible for about 8% of greenhouse gas emissions, and supports the import and export of about 3.6 trillion in international trade. It is therefore important that the national freight transportation system is designed and operated efficiently. Hence, this paper develops a mathematical model to estimate international and domestic freight flows across ocean, rail, and truck modes, which can be used to study the impacts of changes in our infrastructure, as well as the imposition of new user fees and changes in operating policies. The model integrates a user equilibrium-based logit argument for path selection with a system optimal argument for rail network operations. This leads to the development of a unique solution procedure that is demonstrated in a large-scale analysis focused on all intercity freight and U.S export/import containerized freight. The model results are compared with the reported flow volumes. Here, the model is applied to two case studies: a disruption of the seaports of Los Angeles and Long Beach (LA and LB) similar to the impacts that would be felt in an earthquake; and implementation of new user fees at the California ports.
99 GENERAL AND MISCELLANEOUS↗
On the low energy behavior of Regge poles
We investigate the behavior of Regge poles in the low energy limit. With the use of small argument asymptotics of the spherical Hankel functions, we show that for a finite square well potential, the associated Regge poles tend to the spectral points of the limiting self-adjoint problem. This is generalized to a compactly supported potential by applying a resolvent argument to the difference of the nonzero and zero energy wavefunctions. Furthermore, by an integral equation method we prove analogous results for a potential such that |(1+r)U(r)| is integrable. This confirms the experimental results which show that Regge poles formed during low energy electron elastic scattering become stable bound states.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Large N{sub c} QCD and the Hagedorn Spectrum
This talk discusses a general argument that QCD in the large N{sub c} limit must have a Hagedorn spectrum--that is, a spectrum where the number of hadrons grows exponentially with the mass of the hadron. The derivation of the Hagedorn spectrum is based on a study of correlation functions of composite operators and exploits a tension between well-established features of QCD: asympotic freedom and confinement. The derivation depends on certain standard technical assumptions about the validity of perturbation theory at short distances. A key to the derivation is the fact the number of local operators with fixed dimension grows exponentially with the dimension of the operator. The argument gives some insight into the picture of large N{sub c} QCD becoming an effective string theory for highly excited states and the nature of confinement.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Operator product expansion algebra
We establish conceptually important properties of the operator product expansion (OPE) in the context of perturbative, Euclidean φ{sup 4}-quantum field theory. First, we demonstrate, generalizing earlier results and techniques of hep-th/1105.3375, that the 3-point OPE, =Σ{sub C}C{sub A{sub 1A{sub 2A{sub 3}{sup C}}}} , usually interpreted only as an asymptotic short distance expansion, actually converges at finite, and even large, distances. We further show that the factorization identity C{sub A{sub 1A{sub 2A{sub 3}{sup B}}}}=Σ{sub C}C{sub A{sub 1A{sub 2}{sup C}}}C{sub CA{sub 3}{sup B}} is satisfied for suitable configurations of the spacetime arguments. Again, the infinite sum is shown to be convergent. Our proofs rely on explicit bounds on the remainders of these expansions, obtained using refined versions, mostly due to Kopper et al., of the renormalization group flow equation method. These bounds also establish that each OPE coefficient is a real analytic function in the spacetime arguments for non-coinciding points. Our results hold for arbitrary but finite loop orders. They lend support to proposals for a general axiomatic framework of quantum field theory, based on such “consistency conditions” and akin to vertex operator algebras, wherein the OPE is promoted to the defining structure of the theory.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
The role of material flexibility on the drying transition of water between hydrophobic objects: A thermodynamic analysis
Liquid water confined between hydrophobic objects of sufficient size becomes metastable with respect to its vapor at separations smaller than a critical drying distance. Macroscopic thermodynamic arguments predicting this distance have been restricted to the limit of perfectly rigid confining materials. However, no material is perfectly rigid and it is of interest to account for this fact in the thermodynamic analysis. We present a theory that combines the current macroscopic theory with the thermodynamics of elasticity to derive an expression for the critical drying distance for liquids confined between flexible materials. The resulting expression is the sum of the well-known drying distance for perfectly rigid confining materials and a new term that accounts for flexibility. Thermodynamic arguments show that this new term is necessarily positive, meaning that flexibility increases the critical drying distance. To study the expected magnitude and scaling behavior of the flexible term, we consider the specific case of water and present an example of drying between thin square elastic plates that are simply supported along two opposite edges and free at the remaining two. We find that the flexible term can be the same order of magnitude or greater than the rigid solution for materials of biological interest at ambient conditions. In addition, we find that when the rigid solution scales with the characteristic size of the immersed objects, the flexible term is independent of size and vice versa. Thus, the scaling behavior of the overall drying distance will depend on the relative weights of the rigid and flexible contributions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Comment on “Generalized dispersion relation for electron Bernstein waves in a non-Maxwellian magnetized anisotropic plasma” [Phys. Plasmas 17, 102114 (2010)]
In a recent paper [Deeba et al., Phys. Plasmas 17, 102114 (2010)], a generalized dielectric constant for the electron Bernstein waves using non-Maxwellian distribution functions was derived in a collisionless, uniform magnetized plasma. Using the Neumann series expansion for the products of Bessel functions, Deeba, Ahmad, and Murtaza derived the dispersion relations for both kappa and the generalized (r, q) distributions in a straightforward manner. However, their results are questionable, since the Neumann series expansion for the products of Bessel functions is valid for small argument, while for perpendicular propagation, it is necessary to evaluate special integrands for small as well as large arguments.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Response to “Comment on ‘Generalized dispersion relation for electron Bernstein waves in a non-Maxwellian magnetized anisotropic plasma’” [Phys. Plasmas 22, 024701 (2015)]
Sharifi and Parvazian have presented comments on our paper by questioning the validity of the results. The plots of different curves of kappa and (r, q) distributions produced by them are incorrect. They pretended as if we have made claim that our results are valid for large arguments of product of Bessel Function, whereas Neumann's series expansion is valid only for small arguments. In our paper, no claim is made that the results are valid for all values of b. Our results are valid only for b ≪ 1. The results plotted by the commenters are incorrect and in this response we are presenting correct plots of dispersion curves.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Linear dispersion properties of ring velocity distribution functions
Linear properties of ring velocity distribution functions are investigated. The dispersion tensor in a form similar to the case of a Maxwellian distribution function, but for a general distribution function separable in velocities, is presented. Analytical forms of the dispersion tensor are derived for two cases of ring velocity distribution functions: one obtained from physical arguments and one for the usual, ad hoc ring distribution. The analytical expressions involve generalized hypergeometric, Kampé de Fériet functions of two arguments. For a set of plasma parameters, the two ring distribution functions are compared. At the parallel propagation with respect to the ambient magnetic field, the two ring distributions give the same results identical to the corresponding bi-Maxwellian distribution. At oblique propagation, the two ring distributions give similar results only for strong instabilities, whereas for weak growth rates their predictions are significantly different; the two ring distributions have different marginal stability conditions.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Investigations and advanced concepts on gyrotron interaction modeling and simulations
In gyrotron theory, the interaction between the electron beam and the high frequency electromagnetic field is commonly modeled using the slow variables approach. The slow variables are quantities that vary slowly in time in comparison to the electron cyclotron frequency. They represent the electron momentum and the high frequency field of the resonant TE modes in the gyrotron cavity. For their definition, some reference frequencies need to be introduced. These include the so-called averaging frequency, used to define the slow variable corresponding to the electron momentum, and the carrier frequencies, used to define the slow variables corresponding to the field envelopes of the modes. From the mathematical point of view, the choice of the reference frequencies is, to some extent, arbitrary. However, from the numerical point of view, there are arguments that point toward specific choices, in the sense that these choices are advantageous in terms of simulation speed and accuracy. In this paper, the typical monochromatic gyrotron operation is considered, and the numerical integration of the interaction equations is performed by the trajectory approach, since it is the fastest, and therefore it is the one that is most commonly used. The influence of the choice of the reference frequencies on the interaction simulations is studied using theoretical arguments, as well as numerical simulations. From these investigations, appropriate choices for the values of the reference frequencies are identified. In addition, novel, advanced concepts for the definitions of these frequencies are addressed, and their benefits are demonstrated numerically.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
High fidelity simulation and analysis of liquid jet atomization in a gaseous crossflow at intermediate Weber numbers
Recent advances in numerical methods coupled with the substantial enhancements in computing power and the advent of high performance computing have presented first principle, high fidelity simulation as a viable tool in the prediction and analysis of spray atomization processes. The credibility and potential impact of such simulations, however, has been hampered by the relative absence of detailed validation against experimental evidence. The numerical stability and accuracy challenges arising from the need to simulate the high liquid-gas density ratio across the sharp interfaces encountered in these flows are key reasons for this. In this work we challenge this status quo by presenting a numerical model able to deal with these challenges, employing it in simulations of liquid jet in crossflow atomization and performing extensive validation of its results against a carefully executed experiment with detailed measurements in the atomization region. We then proceed to the detailed analysis of the flow physics. The computational model employs the coupled level set and volume of fluid approach to directly capture the spatiotemporal evolution of the liquid-gas interface and the sharp-interface ghost fluid method to stably handle high liquid-air density ratio. Adaptive mesh refinement and Lagrangian droplet models are shown to be viable options for computational cost reduction. Moreover, high performance computing is leveraged to manage the computational cost. The experiment selected for validation eliminates the impact of inlet liquid and gas turbulence and focuses on the impact of the crossflow aerodynamic forces on the atomization physics. Validation is demonstrated by comparing column surface wavelengths, deformation, breakup locations, column trajectories and droplet sizes, velocities, and mass rates for a range of intermediate Weber numbers. Analysis of the physics is performed in terms of the instability and breakup characteristics and the features of downstream flow recirculation, and vortex shedding. Formation of “Λ” shape windward column waves is observed and explained by the combined upward and lateral surface motion. The existence of Rayleigh-Taylor instability as the primary mechanism for the windward column waves is verified for this case by comparing wavelengths from the simulations to those predicted by linear stability analyses. Physical arguments are employed to postulate that the type of instability manifested may be related to conditions such as the gas Weber number and the inlet turbulence level. The decreased column wavelength with increasing Weber number is found to cause enhanced surface stripping and early depletion of liquid core at higher Weber number. A peculiar “three-streak-two-membrane” liquid structure is identified at the lowest Weber number and explained as the consequence of the symmetric recirculation zones behind the jet column. It is found that the vortical flow downstream of the liquid column resembles a von Karman vortex street and that the coupling between the gas flow and droplet transport is weak for the conditions explored.
42 ENGINEERING↗
Weight-lattice discretization of Weyl-orbit functions
Weyl-orbit functions have been defined for each simple Lie algebra, and permit Fourier-like analysis on the fundamental region of the corresponding affine Weyl group. They have also been discretized, using a refinement of the coweight lattice, so that digitized data on the fundamental region can be Fourier-analyzed. The discretized orbit function has arguments that are redundant if related by the affine Weyl group, while its labels, the Weyl-orbit representatives, invoke the dual affine Weyl group. Here we discretize the orbit functions in a novel way, by using the weight lattice. A cleaner theory results with symmetry between the arguments and labels of the discretized orbit functions. Orthogonality of the new discretized orbit functions is proved, and leads to the construction of unitary, symmetric matrices with Weyl-orbit-valued elements. For one type of orbit function, the matrix coincides with the Kac-Peterson modular S matrix, important for Wess-Zumino-Novikov-Witten conformal field theory.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Reinterpreting the infrared spectrum of H + HCN: Methylene amidogen radical and its coproducts
The methylene amidogen radical (H 2 CN) plays a role in high-energy material combustion and extraterresterial atmospheres. Recent theoretical work has struggled to match experimental assignments for its CN and antisymmetric CH 2 stretching frequencies (ν 2 and ν 5 ), which were reported to occur at 1725 and 3103 cm –1 . Herein, we compute the vibrational energy levels of this molecule by extrapolating quadruples-level coupled- cluster theory to the complete basis limit and adding corrections for vibrational anharmonicity. This level of theory predicts that ν 2 and ν 5 should occur at 1646 and 2892 cm –1 , at odds with the experimental assignments. To investigate the possibility of defects in our theoretical treatment, we analyze the sensitivity of our approach to each of its contributing approximations. Our analysis suggests that the observed deviation from experiment is too large to be explained as an accumulation of errors, leading us to conclude that these transitions were misassigned. To help resolve this discrepancy, we investigate possible byproducts of the H + HCN reaction, which was the source of H 2 CN in the original experiment. In particular, we predict vibrational spectra for cis -HCNH, trans -HCNH, and H 2 CNH using high-level coupled-cluster computations. Based on these results, we reassign the transition at 1725 cm –1 to ν 3 of trans-HCNH, yielding excellent agreement. Supporting this identification, we assign a known contaminant peak at 886 cm –1 to ν 5 of the same conformer. Our computations suggest that the peak observed at 3103 cm –1 , however, does not belong to any of the aforementioned species. To facilitate further investigation, we use structure and bonding arguments to narrow the range of possible candidates. Furthermore, these arguments lead us to tentatively put forth formaldazine [(H 2 CN) 2 ] as a suggestion for further study, which we support with additional computations.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Accurate double excitations from ensemble density functional calculations
The recent use of a new ensemble in density functional theory (DFT) to produce direct corrections to the Kohn-Sham transitions yields the elusive double excitations that are missed by time-dependent DFT (TDDFT) with the standard adiabatic approximation. But accuracies are lower than for single excitations, and formal arguments about TDDFT suggest that a correction kernel is needed. In principle, ensemble DFT with direct corrections at the exchange level must yield accurate doubles in the weakly correlated limit. We illustrate with exact calculations and analytic results on the Hubbard dimer. Lastly, we also explain the error in formal arguments in TDDFT.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Viscous flow properties and hydrodynamic diameter of phenothiazine-based redox-active molecules in different supporting salt environments
We report viscous flow properties of a redox-active organic molecule, N-(2-(2-methoxyethoxy)ethyl)phenothiazine (MEEPT), a candidate for non-aqueous redox flow batteries, and two of its radical cation salts. A microfluidic viscometer enabled the use of small sample volumes in determining viscosity as a function of shear rate and concentration in the non-aqueous solvent, acetonitrile, both with and without supporting salts. All solutions tested show Newtonian behavior over shear rates of up to 30 000 s−1, which was rationalized by scaling arguments for the diffusion-based relaxation time of a single MEEPT molecule without aggregation. Neat MEEPT is flowable but with a large viscosity (412 mPa⋅s at room temperature), which is ∼1000 times larger than that of acetonitrile. MEEPT solutions in acetonitrile have low viscosities; at concentrations up to 0.5 M, the viscosity increases by less than a factor of two. From concentration-dependent viscosity measurements, molecular information was inferred from intrinsic viscosity (hydrodynamic diameter) and the Huggins coefficient (interactions). Model fit credibility was assessed using the Bayesian Information Criterion. It is found that the MEEPT and its charged cations are “flowable” and do not flocculate at concentrations up to 0.5 M. MEEPT has a hydrodynamic diameter of around 8.5 Å, which is almost insensitive to supporting salt and state of charge. This size is comparable to molecular dimensions of single molecules obtained from optimized structures using density functional theory calculations. The results suggest that MEEPT is a promising candidate for redox flow batteries in terms of its viscous flow properties.
Wang, Yilin (ORCID:0000000316102995)↗
The evolution of curvature in planar, photoionization-driven heat fronts
Photoionized plasmas are common in astrophysics and cosmology, especially in space near compact objects, and there are effects from photoionization in high-energy-density plasmas due to the large radiation fields present. Photoionized plasmas are an active area of laboratory research and there are currently experiments to study photoionization-supported heat fronts. These photoionization fronts differ from the physics of diffusive radiation waves, commonly called Marshak waves, that are also an active area of research. This work uses a geometric argument to describe the expected evolution of the photoionization front curvature, in a planar geometry. It then compares this curvature to that of a Marshak wave as a method of diagnosing a heat front experiment. It is found that while the curvature of a planar Marshak wave increases in time, it decreases for a photoionization front. A comparison of radiation energy and electron heat fluxes through the container for the heat front propagating medium demonstrates that the geometric argument for the photoionization front curvature is sufficient. Furthermore, this comparison also demonstrates that wall losses are not significant in a photoionization front because the post-front region is very optically thin. A discussion of the implication this work has on material choice in the targets for an experiment follows.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗